2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide

• ChemBase ID: 536163
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1c(c2ncc[nH]2)cccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ncc[nH]1)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O/c1-14(19-13-15-7-3-6-10-18(15)24-19)25(2)21(26)17-9-5-4-8-16(17)20-22-11-12-23-20/h3-14,24H,1-2H3,(H,22,23)
• InChIKey: XUHKXWHGHDYHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.771813
• LogD (pH = 7.4): 3.3184166
• Log P: 3.3373497
• Molar Refractivity: 112.9816 cm^3
• Polarizability: 40.61545 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.59
• LOG S: -3.07
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4